2-[3-[[2-(1-methoxyethyl)-5,6,7,8-tetrahydroquinolin-3-yl]methylamino]propoxy]acetic acid;4-[[2-(1-methoxyethyl)-5,6,7,8-tetrahydroquinolin-3-yl]methyl]-1,4-oxazepan-3-one

C36H54N4O7 — CID 158465070

IUPAC2-[3-[[2-(1-methoxyethyl)-5,6,7,8-tetrahydroquinolin-3-yl]methylamino]propoxy]acetic acid;4-[[2-(1-methoxyethyl)-5,6,7,8-tetrahydroquinolin-3-yl]methyl]-1,4-oxazepan-3-one
SMILESCOC(C)c1nc2c(cc1CN1CCCOCC1=O)CCCC2.COC(C)c1nc2c(cc1CNCCCOCC(=O)O)CCCC2
InChIInChI=1S/C18H28N2O4.C18H26N2O3/c1-13(23-2)18-15(10-14-6-3-4-7-16(14)20-18)11-19-8-5-9-24-12-17(21)22;1-13(22-2)18-15(10-14-6-3-4-7-16(14)19-18)11-20-8-5-9-23-12-17(20)21/h10,13,19H,3-9,11-12H2,1-2H3,(H,21,22);10,13H,3-9,11-12H2,1-2H3
InChIKeyHFQQFQSYEGRSFC-UHFFFAOYSA-N
MW654.85 g/mol
LogP4.67
Rot. Bonds14

About 2-[3-[[2-(1-methoxyethyl)-5,6,7,8-tetrahydroquinolin-3-yl]methylamino]propoxy]acetic acid;4-[[2-(1-methoxyethyl)-5,6,7,8-tetrahydroquinolin-3-yl]methyl]-1,4-oxazepan-3-one

2-[3-[[2-(1-methoxyethyl)-5,6,7,8-tetrahydroquinolin-3-yl]methylamino]propoxy]acetic acid;4-[[2-(1-methoxyethyl)-5,6,7,8-tetrahydroquinolin-3-yl]methyl]-1,4-oxazepan-3-one (PubChem CID 158465070) has the molecular formula C36H54N4O7 and a molecular weight of 654.85 g/mol. Its IUPAC name is 2-[3-[[2-(1-methoxyethyl)-5,6,7,8-tetrahydroquinolin-3-yl]methylamino]propoxy]acetic acid;4-[[2-(1-methoxyethyl)-5,6,7,8-tetrahydroquinolin-3-yl]methyl]-1,4-oxazepan-3-one.

Molecular Properties

Compound Name2-[3-[[2-(1-methoxyethyl)-5,6,7,8-tetrahydroquinolin-3-yl]methylamino]propoxy]acetic acid;4-[[2-(1-methoxyethyl)-5,6,7,8-tetrahydroquinolin-3-yl]methyl]-1,4-oxazepan-3-one
PubChem CID158465070
Molecular FormulaC36H54N4O7
Molecular Weight654.85 g/mol
Exact Mass654.40
IUPAC Name2-[3-[[2-(1-methoxyethyl)-5,6,7,8-tetrahydroquinolin-3-yl]methylamino]propoxy]acetic acid;4-[[2-(1-methoxyethyl)-5,6,7,8-tetrahydroquinolin-3-yl]methyl]-1,4-oxazepan-3-one
SMILESCOC(C)c1nc2c(cc1CN1CCCOCC1=O)CCCC2.COC(C)c1nc2c(cc1CNCCCOCC(=O)O)CCCC2
InChIInChI=1S/C18H28N2O4.C18H26N2O3/c1-13(23-2)18-15(10-14-6-3-4-7-16(14)20-18)11-19-8-5-9-24-12-17(21)22;1-13(22-2)18-15(10-14-6-3-4-7-16(14)19-18)11-20-8-5-9-23-12-17(20)21/h10,13,19H,3-9,11-12H2,1-2H3,(H,21,22);10,13H,3-9,11-12H2,1-2H3
InChIKeyHFQQFQSYEGRSFC-UHFFFAOYSA-N
XLogP4.67
TPSA132.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.85
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[3-[[2-(1-methoxyethyl)-5,6,7,8-tetrahydroquinolin-3-yl]methylamino]propoxy]acetic acid;4-[[2-(1-methoxyethyl)-5,6,7,8-tetrahydroquinolin-3-yl]methyl]-1,4-oxazepan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-(1-methoxyethyl)-5,6,7,8-tetrahydroquinolin-3-yl]methylamino]propoxy]acetic acid;4-[[2-(1-methoxyethyl)-5,6,7,8-tetrahydroquinolin-3-yl]methyl]-1,4-oxazepan-3-one?
The IUPAC name of 2-[3-[[2-(1-methoxyethyl)-5,6,7,8-tetrahydroquinolin-3-yl]methylamino]propoxy]acetic acid;4-[[2-(1-methoxyethyl)-5,6,7,8-tetrahydroquinolin-3-yl]methyl]-1,4-oxazepan-3-one (CID 158465070) is 2-[3-[[2-(1-methoxyethyl)-5,6,7,8-tetrahydroquinolin-3-yl]methylamino]propoxy]acetic acid;4-[[2-(1-methoxyethyl)-5,6,7,8-tetrahydroquinolin-3-yl]methyl]-1,4-oxazepan-3-one.
What is the SMILES notation for 2-[3-[[2-(1-methoxyethyl)-5,6,7,8-tetrahydroquinolin-3-yl]methylamino]propoxy]acetic acid;4-[[2-(1-methoxyethyl)-5,6,7,8-tetrahydroquinolin-3-yl]methyl]-1,4-oxazepan-3-one?
The canonical SMILES for 2-[3-[[2-(1-methoxyethyl)-5,6,7,8-tetrahydroquinolin-3-yl]methylamino]propoxy]acetic acid;4-[[2-(1-methoxyethyl)-5,6,7,8-tetrahydroquinolin-3-yl]methyl]-1,4-oxazepan-3-one is COC(C)c1nc2c(cc1CN1CCCOCC1=O)CCCC2.COC(C)c1nc2c(cc1CNCCCOCC(=O)O)CCCC2.
What is the InChIKey of 2-[3-[[2-(1-methoxyethyl)-5,6,7,8-tetrahydroquinolin-3-yl]methylamino]propoxy]acetic acid;4-[[2-(1-methoxyethyl)-5,6,7,8-tetrahydroquinolin-3-yl]methyl]-1,4-oxazepan-3-one?
The InChIKey is HFQQFQSYEGRSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4.C18H26N2O3/c1-13(23-2)18-15(10-14-6-3-4-7-16(14)20-18)11-19-8-5-9-24-12-17(21)22;1-13(22-2)18-15(10-14-6-3-4-7-16(14)19-18)11-20-8-5-9-23-12-17(20)21/h10,13,19H,3-9,11-12H2,1-2H3,(H,21,22);10,13H,3-9,11-12H2,1-2H3.
What are the key properties of 2-[3-[[2-(1-methoxyethyl)-5,6,7,8-tetrahydroquinolin-3-yl]methylamino]propoxy]acetic acid;4-[[2-(1-methoxyethyl)-5,6,7,8-tetrahydroquinolin-3-yl]methyl]-1,4-oxazepan-3-one?
2-[3-[[2-(1-methoxyethyl)-5,6,7,8-tetrahydroquinolin-3-yl]methylamino]propoxy]acetic acid;4-[[2-(1-methoxyethyl)-5,6,7,8-tetrahydroquinolin-3-yl]methyl]-1,4-oxazepan-3-one has a molecular weight of 654.85 g/mol, XLogP of 4.67, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-(1-methoxyethyl)-5,6,7,8-tetrahydroquinolin-3-yl]methylamino]propoxy]acetic acid;4-[[2-(1-methoxyethyl)-5,6,7,8-tetrahydroquinolin-3-yl]methyl]-1,4-oxazepan-3-one is sourced from PubChem (CID 158465070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).